1-Hexylisothiocyanat

Hexyl isothiocyanate

HCID 78120CAS 4404-45-9

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Grundinformationen

Standard-SMILES: CCCCCCN=C=S
InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N
Summenformel: C7H13NS
Durchschnittliche Molmasse: 143,25 g/mol
Monoisotopische Masse: 143,07687042

Namen und Bezeichner

Bevorzugter Name: Hexyl isothiocyanate
IUPAC: 1-isothiocyanatohexane
Lokaler Name: 1-Hexylisothiocyanat
Englischer Name: HEXYL ISOTHIOCYANATE
Summenformel: C7H13NS
Molmasse: 143.25

Namen und Synonyme

Hexyl isothiocyanate1-Isothiocyanatohexane1-Hexyl isothiocyanateHexane, 1-isothiocyanato-Isothiocyanic acid, hexyl esterCCRIS 7549UNII-2S7C3GA0Z52S7C3GA0Z51-Isothiocyanato-hexaneEINECS 224-549-2FEMA NO. 4422HEXYL ISOTHIOCYANATE, 1-

Weitere Namen anzeigen

Hexyl isothiocyanate 95%n-Hexyl mustard oilOxidane isothiocyanateHexyl isothiocyate, 98%

DTXSID50196023HEXYL ISOTHIOCYANATE [FHFI]RefChem:146348DTXCID60118514WXYAXKKXIGHXDS-UHFFFAOYSA-N4404-45-9Hexylisothiocyanaten-Hexyl isothiocyanate

Datenbank-Bezeichner

CAS: 4404-45-9
PubChem CID: 78120
DTXSID: DTXSID50196023
ChEMBL: CHEMBL298717
UNII: 2S7C3GA0Z5
EC Number: 224-549-2
Nikkaji: J117.065A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 95,1

Experimentelle und physikochemische Eigenschaften

Density0.931-0.941 (20 °C)

Solubility · 3 Einträge

very slightly

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point · 2 Einträge

218.00 to 219.00 °C. @ 760.00 mm Hg

72-73 °C (8 mm Hg)

Refractive Index1.490-1.494

Physical DescriptionColourless to yellow liquid; sharp green irritating aroma

Physikochemische Eigenschaften

Schmelzpunkt: 83 °C · 83 °C
Siedepunkt: 136 · 136-138 °C/96 mmHg (lit.)
Dichte: 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.491(lit.)
FEMA: 4422 · 4422 | HEXYL ISOTHIOCYANATE
Flammpunkt: 195 °F · 195 °F
storage temp.: RT, stored under nitrogen
Geruch (Odor): sharp green
Geruchsart: green
JECFA Number: 1895 · 1895
BRN: 1751837 · 1751837
InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N
SMILES: C(N=C=S)CCCCC
LogP: 3.6 · 3.60
CAS Datenbank: 4404 · 4404-45-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

Sicherheitsdaten

F: 10-21
wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 23/24/25-36/37/38-34-20/21/22
hazard_code: T
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3